SCHEMBL72597

SCHEMBL72597

CCOC(=O)OC(O[C@H]1CC[C@H](C(=O)OC)CC1)(C(=O)OC(C)(C)C)N1CCCC1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.40
ALDH1A1 P00352 6/20 0.39
MEN1 O00255 1/20 0.39
TSHR P16473 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.34
FKBP1A P62942 3/20 0.32
POLB P06746 2/20 0.32
MAPT P10636 2/20 0.32
CTSL P07711 1/20 0.31
TP53 P04637 1/20 0.31
HPGD P15428 1/20 0.30
KDM4E B2RXH2 1/20 0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL71666 0.93 ALDH1A1 (0.43) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2432116 0.86 SMN1; SMN2 (0.38) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2431990 0.85 SMN1; SMN2 (0.41) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2431988 0.85 SMN1; SMN2 (0.41) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2435319 0.81 TP53 (0.39) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2436112 0.81 SMN1; SMN2 (0.33) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2438309 0.78 ALDH1A1 (0.40) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2433932 0.78 ALDH1A1 (0.40) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2432697 0.78 SMN1; SMN2 (0.39) GAAALDH1A1MEN1TSHRKMT2A
SCHEMBL2432698 0.78 SMN1; SMN2 (0.39) GAAALDH1A1MEN1TSHRKMT2A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1961750-B1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO CO LTD (JP) 2013-09-18 EP disclosed
US-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 US disclosed
US-20120157437-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-06-21 US disclosed
US-8129366-B2 VLA-4 inhibitory drug DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-03-06 US disclosed
US-20090233901-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-09-17 US disclosed
EP-1961750-A1 VLA-4 INHIBITORY DRUG Daiichi Sankyo Company, Limited (JP) 2008-08-27 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120157437-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 GAA 2114/4885ALDH1A1 216/4885MEN1 4254/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 GAA 1897/4885ALDH1A1 207/4885MEN1 4337/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 GAA 1989/4885ALDH1A1 525/4885MEN1 4226/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.